(E)-3-(3-chloro-2-fluorophenyl)-N-[4-[4-(2-methylphenyl)piperidin-1-yl]cyclohexyl]prop-2-enamide

C27H32ClFN2O — CID 44525807

IUPAC(E)-3-(3-chloro-2-fluorophenyl)-N-[4-[4-(2-methylphenyl)piperidin-1-yl]cyclohexyl]prop-2-enamide
SMILESCc1ccccc1C1CCN(C2CCC(NC(=O)/C=C/c3cccc(Cl)c3F)CC2)CC1
InChIInChI=1S/C27H32ClFN2O/c1-19-5-2-3-7-24(19)20-15-17-31(18-16-20)23-12-10-22(11-13-23)30-26(32)14-9-21-6-4-8-25(28)27(21)29/h2-9,14,20,22-23H,10-13,15-18H2,1H3,(H,30,32)/b14-9+
InChIKeyUTTKJQIYKZOUJS-NTEUORMPSA-N
MW455.02 g/mol
LogP6.11
Rot. Bonds5

About (E)-3-(3-chloro-2-fluorophenyl)-N-[4-[4-(2-methylphenyl)piperidin-1-yl]cyclohexyl]prop-2-enamide

(E)-3-(3-chloro-2-fluorophenyl)-N-[4-[4-(2-methylphenyl)piperidin-1-yl]cyclohexyl]prop-2-enamide (PubChem CID 44525807) has the molecular formula C27H32ClFN2O and a molecular weight of 455.02 g/mol. Its IUPAC name is (E)-3-(3-chloro-2-fluorophenyl)-N-[4-[4-(2-methylphenyl)piperidin-1-yl]cyclohexyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-chloro-2-fluorophenyl)-N-[4-[4-(2-methylphenyl)piperidin-1-yl]cyclohexyl]prop-2-enamide
PubChem CID44525807
Molecular FormulaC27H32ClFN2O
Molecular Weight455.02 g/mol
Exact Mass454.22
IUPAC Name(E)-3-(3-chloro-2-fluorophenyl)-N-[4-[4-(2-methylphenyl)piperidin-1-yl]cyclohexyl]prop-2-enamide
SMILESCc1ccccc1C1CCN(C2CCC(NC(=O)/C=C/c3cccc(Cl)c3F)CC2)CC1
InChIInChI=1S/C27H32ClFN2O/c1-19-5-2-3-7-24(19)20-15-17-31(18-16-20)23-12-10-22(11-13-23)30-26(32)14-9-21-6-4-8-25(28)27(21)29/h2-9,14,20,22-23H,10-13,15-18H2,1H3,(H,30,32)/b14-9+
InChIKeyUTTKJQIYKZOUJS-NTEUORMPSA-N
XLogP6.11
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.02
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-(3-chloro-2-fluorophenyl)-N-[4-[4-(2-methylphenyl)piperidin-1-yl]cyclohexyl]prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-chloro-2-fluorophenyl)-N-[4-[4-(2-methylphenyl)piperidin-1-yl]cyclohexyl]prop-2-enamide?
The IUPAC name of (E)-3-(3-chloro-2-fluorophenyl)-N-[4-[4-(2-methylphenyl)piperidin-1-yl]cyclohexyl]prop-2-enamide (CID 44525807) is (E)-3-(3-chloro-2-fluorophenyl)-N-[4-[4-(2-methylphenyl)piperidin-1-yl]cyclohexyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3-chloro-2-fluorophenyl)-N-[4-[4-(2-methylphenyl)piperidin-1-yl]cyclohexyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3-chloro-2-fluorophenyl)-N-[4-[4-(2-methylphenyl)piperidin-1-yl]cyclohexyl]prop-2-enamide is Cc1ccccc1C1CCN(C2CCC(NC(=O)/C=C/c3cccc(Cl)c3F)CC2)CC1.
What is the InChIKey of (E)-3-(3-chloro-2-fluorophenyl)-N-[4-[4-(2-methylphenyl)piperidin-1-yl]cyclohexyl]prop-2-enamide?
The InChIKey is UTTKJQIYKZOUJS-NTEUORMPSA-N. The full InChI is InChI=1S/C27H32ClFN2O/c1-19-5-2-3-7-24(19)20-15-17-31(18-16-20)23-12-10-22(11-13-23)30-26(32)14-9-21-6-4-8-25(28)27(21)29/h2-9,14,20,22-23H,10-13,15-18H2,1H3,(H,30,32)/b14-9+.
What are the key properties of (E)-3-(3-chloro-2-fluorophenyl)-N-[4-[4-(2-methylphenyl)piperidin-1-yl]cyclohexyl]prop-2-enamide?
(E)-3-(3-chloro-2-fluorophenyl)-N-[4-[4-(2-methylphenyl)piperidin-1-yl]cyclohexyl]prop-2-enamide has a molecular weight of 455.02 g/mol, XLogP of 6.11, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-chloro-2-fluorophenyl)-N-[4-[4-(2-methylphenyl)piperidin-1-yl]cyclohexyl]prop-2-enamide is sourced from PubChem (CID 44525807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).